1-ethyl-3-(3-indol-1-ylpropyl)-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine

C21H32N4OS — CID 111516411

IUPAC1-ethyl-3-(3-indol-1-ylpropyl)-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine
SMILESCCN/C(=N\CC1(SC)CCOCC1)NCCCn1ccc2ccccc21
InChIInChI=1S/C21H32N4OS/c1-3-22-20(24-17-21(27-2)10-15-26-16-11-21)23-12-6-13-25-14-9-18-7-4-5-8-19(18)25/h4-5,7-9,14H,3,6,10-13,15-17H2,1-2H3,(H2,22,23,24)
InChIKeyJUDITHIHZAYUJG-UHFFFAOYSA-N
MW388.58 g/mol
LogP3.50
Rot. Bonds8

About 1-ethyl-3-(3-indol-1-ylpropyl)-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine

1-ethyl-3-(3-indol-1-ylpropyl)-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine (PubChem CID 111516411) has the molecular formula C21H32N4OS and a molecular weight of 388.58 g/mol. Its IUPAC name is 1-ethyl-3-(3-indol-1-ylpropyl)-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-(3-indol-1-ylpropyl)-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine
PubChem CID111516411
Molecular FormulaC21H32N4OS
Molecular Weight388.58 g/mol
Exact Mass388.23
IUPAC Name1-ethyl-3-(3-indol-1-ylpropyl)-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine
SMILESCCN/C(=N\CC1(SC)CCOCC1)NCCCn1ccc2ccccc21
InChIInChI=1S/C21H32N4OS/c1-3-22-20(24-17-21(27-2)10-15-26-16-11-21)23-12-6-13-25-14-9-18-7-4-5-8-19(18)25/h4-5,7-9,14H,3,6,10-13,15-17H2,1-2H3,(H2,22,23,24)
InChIKeyJUDITHIHZAYUJG-UHFFFAOYSA-N
XLogP3.50
TPSA50.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.58
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-3-(3-indol-1-ylpropyl)-2-[(2-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 111341380
1-ethyl-3-(3-indol-1-ylpropyl)-2-[(1-methylpyrrolidin-2-yl)methyl]guanidine
CID 111342095
1-ethyl-2-(3-hydroxy-2-methylpropyl)-3-(3-indol-1-ylpropyl)guanidine;hydroiodide
CID 111341446
1-ethyl-3-(3-indol-1-ylpropyl)-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111341630
1-ethyl-3-(3-methylbutyl)-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111494941
1-ethyl-2-(3-indol-1-ylpropyl)-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111646379
2-[[ethylamino-(3-indol-1-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111341954
1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111515153
N-cyclopropyl-2-[[ethylamino-(3-indol-1-ylpropylamino)methylidene]amino]acetamide
CID 111342083
1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine
CID 111519143
1-ethyl-2-[(3-ethyl-1,2-oxazol-5-yl)methyl]-3-(3-indol-1-ylpropyl)guanidine;hydroiodide
CID 111785280
1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-(3-indol-1-ylpropyl)guanidine
CID 111341379

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(3-indol-1-ylpropyl)-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-(3-indol-1-ylpropyl)-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine (CID 111516411) is 1-ethyl-3-(3-indol-1-ylpropyl)-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-(3-indol-1-ylpropyl)-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-(3-indol-1-ylpropyl)-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine is CCN/C(=N\CC1(SC)CCOCC1)NCCCn1ccc2ccccc21.
What is the InChIKey of 1-ethyl-3-(3-indol-1-ylpropyl)-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine?
The InChIKey is JUDITHIHZAYUJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4OS/c1-3-22-20(24-17-21(27-2)10-15-26-16-11-21)23-12-6-13-25-14-9-18-7-4-5-8-19(18)25/h4-5,7-9,14H,3,6,10-13,15-17H2,1-2H3,(H2,22,23,24).
What are the key properties of 1-ethyl-3-(3-indol-1-ylpropyl)-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine?
1-ethyl-3-(3-indol-1-ylpropyl)-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine has a molecular weight of 388.58 g/mol, XLogP of 3.50, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(3-indol-1-ylpropyl)-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine is sourced from PubChem (CID 111516411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).